GENERAL INFO

Title: 000053424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -855.266131151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4678 -0.6122 0.0011 8.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9540 -91.2396 -105.3862 -14.7527 -0.0074 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -855.266135518 Eh
Zero-point correction 0.193348 Eh
Thermal correction to Energy 0.207666 Eh
Thermal correction to Enthalpy 0.208610 Eh
Thermal correction to Gibbs Free Energy 0.151658 Eh
Sum of electronic and zero-point Energies -855.072787 Eh
Sum of electronic and thermal Energies -855.058469 Eh
Sum of electronic and thermal Enthalpies -855.057525 Eh
Sum of electronic and thermal Free Energies -855.114478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4771 -0.4658 -0.0011 8.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6230 -91.8086 -105.3863 14.8505 -0.0068 0.0025

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